DFT investigation on the effect of asymmetry on electro-optical properties of bent-core liquid crystals

In this paper, we have studied the effect of asymmetry and bent-core LC phases (B1 &amp; B2) on electro-optical and thermal parameters utilizing the DFT/B3LYP/6-31G** technique on 4-((3-((4-(((4-(decyloxy)phenyl)imino)methyl)benzoyl)oxy)phenoxy)carbonyl)phenyl-4-(alkyloxy)benzoate [DIBCPnB] homologous molecules. Raman spectra of homologous molecules (<b>10a-10g</b>) have been analyzed using the DFT method, while UV-vis spectra are analyzed by both the TD-DFT and ZINDO methods. The effects of asymmetry and phase on electro-optical properties e.g. dipole moment, total energy, anisotropic polarizability, mean polarizability and molar refractivity, as well as global parameters like electronegativity, electron affinity, ionization potential, electrophilicity index, chemical hardness, electron-accepting capability and electron-donating capability have been investigated. The dependence of thermal properties on asymmetry and phases has been examined. This study reveals that asymmetry does not affect total energy, polarizability and molar refractivity. We report that homologues exhibiting the B1 phase possess lower anisotropic polarizabilities than those in the B2 phase.